(2-formyl-6-methoxyphenyl) 4-chloro-2-nitrobenzoate

C15H10ClNO6 — CID 802015

IUPAC(2-formyl-6-methoxyphenyl) 4-chloro-2-nitrobenzoate
SMILESCOc1cccc(C=O)c1OC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H10ClNO6/c1-22-13-4-2-3-9(8-18)14(13)23-15(19)11-6-5-10(16)7-12(11)17(20)21/h2-8H,1H3
InChIKeyXWVOKHAXLVEYJY-UHFFFAOYSA-N
MW335.70 g/mol
LogP3.29
Rot. Bonds5

About (2-formyl-6-methoxyphenyl) 4-chloro-2-nitrobenzoate

(2-formyl-6-methoxyphenyl) 4-chloro-2-nitrobenzoate (PubChem CID 802015) has the molecular formula C15H10ClNO6 and a molecular weight of 335.70 g/mol. Its IUPAC name is (2-formyl-6-methoxyphenyl) 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name(2-formyl-6-methoxyphenyl) 4-chloro-2-nitrobenzoate
PubChem CID802015
Molecular FormulaC15H10ClNO6
Molecular Weight335.70 g/mol
Exact Mass335.02
IUPAC Name(2-formyl-6-methoxyphenyl) 4-chloro-2-nitrobenzoate
SMILESCOc1cccc(C=O)c1OC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H10ClNO6/c1-22-13-4-2-3-9(8-18)14(13)23-15(19)11-6-5-10(16)7-12(11)17(20)21/h2-8H,1H3
InChIKeyXWVOKHAXLVEYJY-UHFFFAOYSA-N
XLogP3.29
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.70
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-formyl-6-methoxyphenyl) 4-nitrobenzoate
CID 804045
(2-formyl-6-methoxyphenyl) 2-chloro-6-fluorobenzoate
CID 39199800
(4-methyl-2-nitrophenyl) 4-chloro-2-nitrobenzoate
CID 2725615
4-chloro-N-(2-methoxyphenyl)-2-nitrobenzamide
CID 789181
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 5-chloro-2-methoxybenzoate
CID 126228361
[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
CID 126233112
(2-formyl-6-methoxyphenyl) 3-fluorobenzoate
CID 39199689
2-(4-chloro-2-nitrophenyl)-1,3-dimethoxybenzene
CID 56650404
(2-formyl-6-methoxyphenyl) 3-bromo-4-methoxybenzoate
CID 4924691
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2637744
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
1-cyanoethyl 4-chloro-2-nitrobenzoate
CID 16796803

Frequently Asked Questions

What is the IUPAC name of (2-formyl-6-methoxyphenyl) 4-chloro-2-nitrobenzoate?
The IUPAC name of (2-formyl-6-methoxyphenyl) 4-chloro-2-nitrobenzoate (CID 802015) is (2-formyl-6-methoxyphenyl) 4-chloro-2-nitrobenzoate.
What is the SMILES notation for (2-formyl-6-methoxyphenyl) 4-chloro-2-nitrobenzoate?
The canonical SMILES for (2-formyl-6-methoxyphenyl) 4-chloro-2-nitrobenzoate is COc1cccc(C=O)c1OC(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of (2-formyl-6-methoxyphenyl) 4-chloro-2-nitrobenzoate?
The InChIKey is XWVOKHAXLVEYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO6/c1-22-13-4-2-3-9(8-18)14(13)23-15(19)11-6-5-10(16)7-12(11)17(20)21/h2-8H,1H3.
What are the key properties of (2-formyl-6-methoxyphenyl) 4-chloro-2-nitrobenzoate?
(2-formyl-6-methoxyphenyl) 4-chloro-2-nitrobenzoate has a molecular weight of 335.70 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-6-methoxyphenyl) 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 802015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).